forked from lijiext/lammps
387 lines
17 KiB
Groff
387 lines
17 KiB
Groff
LAMMPS (10 Jan 2012)
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# 2d indenter simulation with minimization instead of dynamics
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dimension 2
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boundary p s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.9
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Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
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region box block 0 20 0 10 -0.25 0.25
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create_box 2 box
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Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 420 atoms
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mass * 1.0
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# LJ potentials
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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# define groups
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region 1 block INF INF INF 1.25 INF INF
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group lower region 1
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60 atoms in group lower
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group mobile subtract all lower
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360 atoms in group mobile
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set group lower type 2
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60 settings made for type
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# initial velocities
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fix 2 lower setforce 0.0 0.0 0.0
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# indenter
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fix 5 all enforce2d
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# minimize with indenter
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thermo 10
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dump 1 all atom 10 dump.indent
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dump_modify 1 scale no
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minimize 1.0e-6 1.0e-6 1000 1000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
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Memory usage per processor = 2.74738 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
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10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
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20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
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30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
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40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
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50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
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60 0 -3.1906458 0 -3.1906458 -0.78391528 435.53833
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70 0 -3.190782 0 -3.190782 -0.75177926 435.53833
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74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833
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Loop time of 0.0206316 on 4 procs for 74 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-3.17275755126 -3.19084058192 -3.19084306553
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Force two-norm initial, final = 6.74302 0.560405
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Force max component initial, final = 1.46877 0.0658777
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Final line search alpha, max atom move = 0.00643452 0.000423891
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Iterations, force evaluations = 74 411
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Pair time (%) = 0.00988287 (47.9017)
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Neigh time (%) = 0.000116825 (0.566245)
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Comm time (%) = 0.00376642 (18.2556)
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Outpt time (%) = 0.00290936 (14.1015)
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Other time (%) = 0.00395608 (19.1749)
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Nlocal: 105 ave 110 max 99 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 84 ave 90 max 79 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 895 ave 909 max 887 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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Total # of neighbors = 3580
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Ave neighs/atom = 8.52381
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Neighbor list builds = 4
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Dangerous builds = 0
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variable k equal 5000.0/xlat
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variable k1 equal 1000.0/xlat
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fix 4 all indent $k sphere 10 13.0 0 6.0
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fix 4 all indent 4414.246435 sphere 10 13.0 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
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Memory usage per processor = 2.74738 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253
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80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257
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90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564
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100 0 -3.1770919 0 -3.1759284 -0.36787366 436.0732
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110 0 -3.1795983 0 -3.1785044 -0.32332683 435.97859
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120 0 -3.180806 0 -3.1800339 -0.20962981 435.13284
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130 0 -3.1810339 0 -3.1803164 -0.19436655 434.96509
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140 0 -3.1811242 0 -3.1804145 -0.1823656 433.48453
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150 0 -3.1812451 0 -3.1805047 -0.16049814 432.87389
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154 0 -3.1812423 0 -3.1805491 -0.15211702 432.87389
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Loop time of 0.024414 on 4 procs for 80 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-2.06241374146 -3.18054712963 -3.18054912974
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Force two-norm initial, final = 1731.02 0.603655
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Force max component initial, final = 1265.65 0.194416
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Final line search alpha, max atom move = 0.00540441 0.0010507
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Iterations, force evaluations = 80 406
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Pair time (%) = 0.00969785 (39.7225)
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Neigh time (%) = 0.000582635 (2.38648)
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Comm time (%) = 0.00488079 (19.9917)
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Outpt time (%) = 0.00335246 (13.7317)
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Other time (%) = 0.00590026 (24.1675)
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Nlocal: 105 ave 111 max 100 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 85.5 ave 89 max 81 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Neighs: 897.5 ave 1001 max 804 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 3590
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Ave neighs/atom = 8.54762
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Neighbor list builds = 20
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Dangerous builds = 0
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fix 4 all indent ${k1} sphere 10 12.5 0 6.0
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fix 4 all indent 882.8492869 sphere 10 12.5 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
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Memory usage per processor = 2.74738 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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154 0 -3.1812423 0 -0.19846921 -0.15159029 434.378
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160 0 -2.9587626 0 -2.5389232 1.7767479 434.37743
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170 0 -3.0234014 0 -2.994039 1.6447519 434.36678
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180 0 -3.0796519 0 -3.0631136 1.2885477 434.3441
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190 0 -3.0942895 0 -3.0828558 1.2001972 434.53434
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200 0 -3.1004103 0 -3.0919048 1.1644668 434.96021
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210 0 -3.1018559 0 -3.0939737 1.1821125 432.91523
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220 0 -3.1031993 0 -3.0959548 1.2692205 432.35082
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230 0 -3.1038581 0 -3.0964047 1.2903845 431.99861
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240 0 -3.1040414 0 -3.0967671 1.3400158 431.31375
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250 0 -3.1041911 0 -3.0968745 1.3470137 430.97789
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260 0 -3.1041223 0 -3.0970712 1.386564 430.92355
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262 0 -3.1041329 0 -3.0970762 1.3846332 431.51763
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Loop time of 0.032465 on 4 procs for 108 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-0.198469207811 -3.09707484463 -3.09707619592
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Force two-norm initial, final = 1759.88 0.734387
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Force max component initial, final = 924.476 0.262782
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Final line search alpha, max atom move = 0.00390625 0.00102649
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Iterations, force evaluations = 108 532
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Pair time (%) = 0.0128388 (39.5466)
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Neigh time (%) = 0.00085789 (2.64251)
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Comm time (%) = 0.00652206 (20.0895)
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Outpt time (%) = 0.00459975 (14.1683)
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Other time (%) = 0.0076465 (23.5531)
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Nlocal: 105 ave 111 max 100 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 94 ave 96 max 93 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Neighs: 916.25 ave 1004 max 830 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3665
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Ave neighs/atom = 8.72619
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Neighbor list builds = 29
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Dangerous builds = 0
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fix 4 all indent ${k1} sphere 10 12.0 0 6.0
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fix 4 all indent 882.8492869 sphere 10 12.0 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
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Memory usage per processor = 2.74738 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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262 0 -3.1041329 0 1.9882182 1.3862425 431.01668
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270 0 -2.5008708 0 -2.1274702 6.2192521 431.43485
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280 0 -2.8266381 0 -2.7256392 4.1305111 439.06864
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290 0 -2.8948399 0 -2.8501454 3.6910353 442.62509
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300 0 -2.9370293 0 -2.9162661 3.3306144 447.16569
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310 0 -2.9581655 0 -2.9440078 3.1533891 450.48484
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320 0 -2.9634122 0 -2.950379 3.1003819 452.48876
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330 0 -2.9673602 0 -2.9574433 2.9726812 457.22624
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340 0 -2.9713345 0 -2.9621124 2.9040639 457.22624
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350 0 -2.9861765 0 -2.9769147 2.6936716 458.29899
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360 0 -3.0073392 0 -2.9985921 2.3803852 464.10283
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370 0 -3.0466409 0 -3.0398575 1.7948406 466.90897
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380 0 -3.0758597 0 -3.0700028 1.5090443 467.56199
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390 0 -3.093661 0 -3.0898261 1.3095249 470.06302
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400 0 -3.1036401 0 -3.1004924 1.2216848 469.7629
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410 0 -3.1132635 0 -3.1105323 1.0773999 469.945
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418 0 -3.1149693 0 -3.1123334 1.0362325 472.71946
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Loop time of 0.0366988 on 4 procs for 156 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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1.98821816295 -3.11233083453 -3.11233344792
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Force two-norm initial, final = 2323.34 6.44773
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Force max component initial, final = 1036.14 3.71983
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Final line search alpha, max atom move = 2.56426e-05 9.5386e-05
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Iterations, force evaluations = 156 527
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Pair time (%) = 0.0129628 (35.322)
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Neigh time (%) = 0.00114769 (3.12731)
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Comm time (%) = 0.00773114 (21.0665)
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Outpt time (%) = 0.00628912 (17.1371)
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Other time (%) = 0.00856811 (23.3471)
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Nlocal: 105 ave 119 max 88 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 89 ave 94 max 81 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Neighs: 901.25 ave 1077 max 709 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3605
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Ave neighs/atom = 8.58333
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Neighbor list builds = 38
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Dangerous builds = 0
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fix 4 all indent ${k1} sphere 10 11.4 0 6.0
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fix 4 all indent 882.8492869 sphere 10 11.4 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
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Memory usage per processor = 2.74738 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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418 0 -3.1149693 0 3.9695775 1.0398804 471.06117
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420 0 -3.0639124 0 1.5556717 1.5540598 470.92114
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430 0 -2.7329444 0 -2.4617667 4.5830122 470.34088
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440 0 -2.8674448 0 -2.7961604 3.8042496 473.94741
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450 0 -2.9194372 0 -2.8988557 3.452036 479.04769
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460 0 -2.9540818 0 -2.9365384 3.0756579 483.80479
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470 0 -2.966952 0 -2.9520341 2.898389 487.89422
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480 0 -2.9765545 0 -2.964481 2.6876987 489.82166
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490 0 -2.9800876 0 -2.970126 2.6458351 491.68343
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500 0 -2.9870857 0 -2.9778018 2.5301258 493.51842
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510 0 -3.0037082 0 -2.9957281 2.3017972 495.1069
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520 0 -3.0447086 0 -3.0397584 1.911385 496.66926
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530 0 -3.0523184 0 -3.0470425 1.8129976 496.40855
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540 0 -3.0565959 0 -3.0511846 1.7331627 496.91534
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550 0 -3.0631725 0 -3.0572614 1.6135296 498.59311
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560 0 -3.0681437 0 -3.0620609 1.5829711 497.34497
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570 0 -3.0754999 0 -3.068936 1.5508329 495.84223
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580 0 -3.0791924 0 -3.0725672 1.5199839 497.9288
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589 0 -3.0795685 0 -3.0729707 1.5102713 497.95469
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Loop time of 0.044094 on 4 procs for 171 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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3.96957753316 -3.07297035788 -3.07297073814
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Force two-norm initial, final = 2831.94 1.62478
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Force max component initial, final = 1369.84 0.405516
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Final line search alpha, max atom move = 6.02041e-05 2.44137e-05
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Iterations, force evaluations = 171 578
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Pair time (%) = 0.0140276 (31.8129)
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Neigh time (%) = 0.001252 (2.83938)
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Comm time (%) = 0.0106812 (24.2237)
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Outpt time (%) = 0.00707901 (16.0543)
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Other time (%) = 0.0110542 (25.0696)
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Nlocal: 105 ave 124 max 88 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 96 ave 106 max 87 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Neighs: 906.75 ave 1112 max 701 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3627
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Ave neighs/atom = 8.63571
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Neighbor list builds = 42
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Dangerous builds = 0
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fix 4 all indent ${k1} sphere 10 11.2 0 6.0
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fix 4 all indent 882.8492869 sphere 10 11.2 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
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Memory usage per processor = 2.74743 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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589 0 -3.0795685 0 -2.5645649 1.5134157 496.92009
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590 0 -3.0451965 0 -2.7444051 1.8088174 496.92009
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600 0 -2.9961727 0 -2.9643999 2.3950616 496.97053
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610 0 -3.0044844 0 -2.9857066 2.376008 497.00209
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620 0 -3.0140073 0 -2.9967979 2.3299437 496.80141
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630 0 -3.0162496 0 -3.0004658 2.3321472 496.68198
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640 0 -3.0163782 0 -3.0017964 2.3448435 496.43329
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650 0 -3.0170272 0 -3.0035125 2.3710061 495.40836
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Loop time of 0.0185835 on 4 procs for 61 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-2.56456488251 -3.00351081845 -3.0035124756
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Force two-norm initial, final = 485.265 2.93819
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Force max component initial, final = 232.267 0.739278
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Final line search alpha, max atom move = 6.69976e-05 4.95299e-05
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Iterations, force evaluations = 61 252
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Pair time (%) = 0.00620061 (33.3662)
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Neigh time (%) = 0.000388563 (2.0909)
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Comm time (%) = 0.00460953 (24.8043)
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Outpt time (%) = 0.00249505 (13.4261)
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Other time (%) = 0.00488979 (26.3125)
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Nlocal: 105 ave 122 max 88 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 98.5 ave 108 max 88 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 949 ave 1171 max 711 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3796
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Ave neighs/atom = 9.0381
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Neighbor list builds = 13
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Dangerous builds = 0
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fix 4 all indent ${k1} sphere 10 11.0 0 6.0
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fix 4 all indent 882.8492869 sphere 10 11.0 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
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Memory usage per processor = 2.74743 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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650 0 -3.0170272 0 -2.3648009 2.3681511 496.00561
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660 0 -2.8919518 0 -2.8405212 3.5522447 495.98613
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670 0 -2.9005277 0 -2.863283 3.5344449 495.86556
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680 0 -2.9028036 0 -2.874857 3.5600205 495.73432
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690 0 -2.9040138 0 -2.8811237 3.5847696 495.73432
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695 0 -2.9044182 0 -2.8814536 3.5808985 495.92978
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Loop time of 0.0143149 on 4 procs for 45 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-2.36480087899 -2.88145342509 -2.88145356187
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Force two-norm initial, final = 544.106 3.08132
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Force max component initial, final = 243.974 0.504739
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Final line search alpha, max atom move = 6.0444e-06 3.05084e-06
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Iterations, force evaluations = 45 198
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Pair time (%) = 0.00502551 (35.1068)
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Neigh time (%) = 0.00018084 (1.2633)
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Comm time (%) = 0.00382853 (26.7451)
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Outpt time (%) = 0.00163871 (11.4476)
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Other time (%) = 0.00364131 (25.4372)
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Nlocal: 105 ave 125 max 85 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 98 ave 110 max 86 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Neighs: 992.75 ave 1273 max 709 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3971
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Ave neighs/atom = 9.45476
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Neighbor list builds = 6
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Dangerous builds = 0
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